Structural Complex
Chemical ID: MM5
IUPAC Name: 1,1'-[1,4-PHENYLENEBIS(METHYLENE)]BIS[1,4,8,11-TETRAAZACYCLOTETRADECANE]NI(II)
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1cc(C[N]23->[Ni@SP3]45<-[N-](CCC[N-]->4CC2)CC[N-]->5CCC3)ccc1CN1CCC[N-]CC[N-]CCC[N-]CC1
InChI: InChI=1S/C28H48N8.Ni/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36;/h5-8H,1-4,9-26H2;/q-6;
InChI Key: PORKIBWZAHYOKW-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C28 H48 N8 Ni2
Molecular weight: 614.121
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 4
Heavy Atoms: 38